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- ChemComp-17P: 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 17P
NameName: 1-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

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Chemical information

Composition
Formula: C22H24N6O / Number of atoms: 53 / Formula weight: 388.466 / Formal charge: 0
Others

3rvg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 17P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RVG
History
Create componentJun 8, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(N)c4cnc(NC1CCCCC1)c5c3c(cc(c2cn(nc2)C)cc3)nc45
CACTVS 3.370Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5

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SMILES CANONICAL

CACTVS 3.370Cn1cc(cn1)c2ccc3c([nH]c4c(cnc(NC5CCCCC5)c34)C(N)=O)c2
OpenEye OEToolkits 1.7.2Cn1cc(cn1)c2ccc3c(c2)[nH]c4c3c(ncc4C(=O)N)NC5CCCCC5

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InChI

InChI 1.03InChI=1S/C22H24N6O/c1-28-12-14(10-25-28)13-7-8-16-18(9-13)27-20-17(21(23)29)11-24-22(19(16)20)26-15-5-3-2-4-6-15/h7-12,15,27H,2-6H2,1H3,(H2,23,29)(H,24,26)

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InChIKey

InChI 1.03NSYNFVRSQTTZAL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(cyclohexylamino)-7-(1-methyl-1H-pyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide
OpenEye OEToolkits 1.7.21-(cyclohexylamino)-7-(1-methylpyrazol-4-yl)-5H-pyrido[4,3-b]indole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3rvg:
Crystals structure of Jak2 with a 1-amino-5H-pyrido[4,3-b]indol-4-carboxamide inhibitor

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